(E)-3-(2-chlorophenyl)-1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]prop-2-en-1-one

C20H22ClNO2 — CID 51349807

IUPAC(E)-3-(2-chlorophenyl)-1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]prop-2-en-1-one
SMILESCC1(C)[C@@H]2CC[C@@H](C2)C12CC(C(=O)/C=C/c1ccccc1Cl)=NO2
InChIInChI=1S/C20H22ClNO2/c1-19(2)14-8-9-15(11-14)20(19)12-17(22-24-20)18(23)10-7-13-5-3-4-6-16(13)21/h3-7,10,14-15H,8-9,11-12H2,1-2H3/b10-7+/t14-,15+,20?/m1/s1
InChIKeyONKDEHONAVGLCF-GZUAKAHZSA-N
MW343.85 g/mol
LogP4.89
Rot. Bonds3

About (E)-3-(2-chlorophenyl)-1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]prop-2-en-1-one

(E)-3-(2-chlorophenyl)-1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]prop-2-en-1-one (PubChem CID 51349807) has the molecular formula C20H22ClNO2 and a molecular weight of 343.85 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]prop-2-en-1-one
PubChem CID51349807
Molecular FormulaC20H22ClNO2
Molecular Weight343.85 g/mol
Exact Mass343.13
IUPAC Name(E)-3-(2-chlorophenyl)-1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]prop-2-en-1-one
SMILESCC1(C)[C@@H]2CC[C@@H](C2)C12CC(C(=O)/C=C/c1ccccc1Cl)=NO2
InChIInChI=1S/C20H22ClNO2/c1-19(2)14-8-9-15(11-14)20(19)12-17(22-24-20)18(23)10-7-13-5-3-4-6-16(13)21/h3-7,10,14-15H,8-9,11-12H2,1-2H3/b10-7+/t14-,15+,20?/m1/s1
InChIKeyONKDEHONAVGLCF-GZUAKAHZSA-N
XLogP4.89
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.85
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(2-chlorophenyl)-1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]prop-2-en-1-one with MolForge

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Related Compounds

3'-(2,6-Dichlorophenyl)spiroo[bicyclo[2.2.1]heptane-2,5'(4'H)-isoxazole-3-one
CID 139057379
(E)-1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]-3-phenylprop-2-en-1-one
CID 51349802
(E)-1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 51349805
(E)-3-(4-chlorophenyl)-1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]prop-2-en-1-one
CID 51349806
2-Propen-1-one, 1-(3,3-dimethylspiro[bicyclo[2.2.1]heptane-2,5a(2)(4a(2)H)-isoxazol]-3a(2)-yl)-3-phenyl-
CID 75628897
(E)-1-(2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl)-3-phenylprop-2-en-1-one
CID 102483995

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2-chlorophenyl)-1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]prop-2-en-1-one (CID 51349807) is (E)-3-(2-chlorophenyl)-1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-chlorophenyl)-1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]prop-2-en-1-one is CC1(C)[C@@H]2CC[C@@H](C2)C12CC(C(=O)/C=C/c1ccccc1Cl)=NO2.
What is the InChIKey of (E)-3-(2-chlorophenyl)-1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]prop-2-en-1-one?
The InChIKey is ONKDEHONAVGLCF-GZUAKAHZSA-N. The full InChI is InChI=1S/C20H22ClNO2/c1-19(2)14-8-9-15(11-14)20(19)12-17(22-24-20)18(23)10-7-13-5-3-4-6-16(13)21/h3-7,10,14-15H,8-9,11-12H2,1-2H3/b10-7+/t14-,15+,20?/m1/s1.
What are the key properties of (E)-3-(2-chlorophenyl)-1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]prop-2-en-1-one?
(E)-3-(2-chlorophenyl)-1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]prop-2-en-1-one has a molecular weight of 343.85 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]prop-2-en-1-one is sourced from PubChem (CID 51349807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).